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PUBCHEM-ZINC04527075

 MMsINC code: MMs03128347
Type: Neutral
Formula: C19H28N2O3
SMILES:   O(Cc1ccccc1)CC(O)CN(Cc1n(ccc1)C)CCOC
InChI:   InChI=1/C19H28N2O3/c1-20-10-6-9-18(20)13-21(11-12-23-2)14-19(22)16-24-15-17-7-4-3-5-8-17/h3-10,19,22H,11-16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.444 g/mol  logS: -1.59712  SlogP: 2.9432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735709  Sterimol/B1: 3.46233  Sterimol/B2: 3.72968  Sterimol/B3: 3.79549
  Sterimol/B4: 7.14998  Sterimol/L: 17.7282 
 
 Surface and Volume Properties
  Accessible surface: 639.491  Positive charged surface: 465.733  Negative charged surface: 173.758  Volume: 344.5
  Hydrophobic surface: 553.129  Hydrophilic surface: 86.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03128348
PUBCHEM-ZINC04527075